GENERAL INFO

Title: /sp/ion_cys ion-cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101902
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H6NO2S
Calculation type: Single point
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 H4 1.094257
C1 C2 1.521500
C1 N8 1.490368
C1 C3 1.525203
C2 O11 1.213109
C2 O12 1.351954
C3 H5 1.100904
C3 H6 1.094739
C3 S7 1.835301
N8 H9 1.015533
N8 H10 1.015366
O12 H13 0.968326

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

Radii (Å):
C 1.7000
H 1.2000
S 1.8000
N 1.5500
O 1.5200

Total SCF energy

Value Units
Total Energy -721.60335816 Eh
Nuclear Repulsion 365.68059394 Eh
Electronic Energy -1087.28395210 Eh
One Electron Energy -1728.92119602 Eh
Two Electron Energy 641.63724392 Eh
Potential Energy -1441.46943017 Eh
Kinetic Energy 719.86607202 Eh
Virial Ratio 2.00241335

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.89591 4.43791 -0.45800
y -3.38911 0.05985 -3.32925
z -2.65444 0.69215 -1.96229
μ [Debye] 9.89157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.60335816 Eh
Dispersion correction -0.02063184 Eh
Final Single Point Energy -721.62399 Eh
Nuclear Repulsion 365.68059394 Eh

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